4-{2-[benzyl(methyl)carbamoyl]ethyl}-N-butylpiperidine-1-carboxamide

• ChemBase编号: 380817
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)NCCCC
• Canonical SMILES: CCCCNC(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H33N3O2/c1-3-4-14-22-21(26)24-15-12-18(13-16-24)10-11-20(25)23(2)17-19-8-6-5-7-9-19/h5-9,18H,3-4,10-17H2,1-2H3,(H,22,26)
• InChIKey: IXFMZRQGADUTKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[benzyl(methyl)carbamoyl]ethyl}-N-butylpiperidine-1-carboxamide
• IUPAC传统名: 4-{2-[benzyl(methyl)carbamoyl]ethyl}-N-butylpiperidine-1-carboxamide
• 别名: 4-{3-[benzyl(methyl)amino]-3-oxopropyl}-N-butyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.370677
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7022564
• LogD (pH = 7.4): 2.7022567
• Log P: 2.7022567
• 摩尔折射率: 105.4925 cm^3
• 极化性: 40.772335 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.33
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6